Structure of PDB 3hvo Chain B Binding Site BS01

Receptor Information
>3hvo Chain B (length=558) Species: 11115 (Hepatitis C virus isolate HC-J8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCGPEEEKLPINPLSNSLMRFHNKVYSTTSRSASLRAK
KVTFDRVQVLDAHYDSVLQDVKRAASKVSARLLTVEEACALTPPHSAKSR
YGFGAKEVRSLSRRAVNHIRSVWEDLLEDQHTPIDTTIMAKNEVFCIDKK
PARLIVYPDLGVRVCEKMALYDIAQKLPKAIMGPSYGFQYSPAERVDFLL
KAWGSKKDPMGFSYDTRCFDSTVTERDIRTEESIYQACSLPQEARTVIHS
LTERLYVGGPMTNSKGQSCGYRRCRASGVFTTSMGNTMTCYIKALAACKA
AGIVDPVMLVCGDDLVVISESQGNEEDERNLRAFTEAMTRYSAPPGDLPR
PEYDLELITSCSSNVSVALDSRGRRRYFLTRDPTTPITRAAWETVRHSPV
NSWLGNIIQYAPTIWVRMVIMTHFFSILLAQDTLNQNLNFEMYGAVYSVN
PLDLPAIIERLHGLEAFSLHTYSPHELSRVAATLRKLGAPPLRAWKSRAR
AVRASLIAQGARAAICGRYLFNWAVKTKLKLTPLPEASRLDLSGWFTVGA
GGGDIYHS
Ligand information
Ligand IDVGI
InChIInChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
InChIKeyJZCUVYNOSDWORZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1cccc(c1)N4C(=O)c3cccc2c(ccc(c23)C4=O)NCCO
OpenEye OEToolkits 1.6.1c1cc(cc(c1)Br)N2C(=O)c3cccc4c3c(ccc4NCCO)C2=O
CACTVS 3.352OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c4cccc(Br)c4
FormulaC20 H15 Br N2 O3
Name2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione
ChEMBLCHEMBL559638
DrugBankDB08701
ZINCZINC000003087488
PDB chain3hvo Chain B Residue 564 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hvo Identification and Biological Evaluation of a Series of 1H-Benzo[de]isoquinoline-1,3(2H)-diones as Hepatitis C Virus NS5B Polymerase Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I419 R422 M423 R498 W528
Binding residue
(residue number reindexed from 1)		I414 R417 M418 R493 W523
Annotation score1
Binding affinityBindingDB: IC50=180nM,EC50=11000nM
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.21.98: hepacivirin.
3.4.22.-
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:3hvo, PDBe:3hvo, PDBj:3hvo
PDBsum3hvo
PubMed
UniProtP26661|POLG_HCVJ8 Genome polyprotein

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